An investigation into the influence of grain boundary misorientation on the tensile strength of SiC bicrystals

ABSTRACT

In this work, molecular dynamics (MD) and Car-Parrinello molecular dynamics (CPMD) simulation-based analyses are performed to understand the influence of grain boundary (GB) misorientation on the tensile strength of SiC bicrystals. The tensile strength is governed by the changes in electron density and bond strength of atoms in GBs. An investigation of dislocation activity during mechanical deformation shows that the extent of the propagation of dislocations across the bicrystal grains is directly proportional to the extent of GB misorientation. An analytical relation that predicts the tensile strength as a function of GB misorientation is developed.

KEYWORDS:

• ab initio simulations
• molecular dynamics
• SiC
• grain boundary misorientation
• bond strength